Canonical Smiles : Cc1(Cccc2(C1Ccc3=C2Coc3=O)C)C
Inchi Key : Zerygjqxpprrcw-Swlscskdsa-N
IUPAC : (5As,9As)-6,6,9A-Trimethyl-4,5,5A,7,8,9-Hexahydro-1H-Benzo[E][2]Benzofuran-3-One
Pubchem ID : 442187
Smiles : CC1(C)CCCC2(C)c3coc(O)c3CCC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.16
Volume : 254.634
Density : 0.92
nHA : 2
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 2
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 2
TPSA : 33.37
logS : -4.704
logP: 4.485
logD7.4 : 4.32
ABSORPTION
Caco-2 Permeability : -4.708
MDCK Permeability : 0.0000220882
Pgp-inhibitor : 0.012
Pgp-substrate : 0
HIA : 0.005
F20% : 0.016
F30% : 0.564
DISTRIBUTION
PPB : 0.971223
VD : 3.213
BBB Penetration : 0.219
Fu : 0.0409524
METABOLISM
CYP 1A2 inhibitor : 0.165
CYP 1A2 substrate : 0.689
CYP 2C19 inhibitor : 0.102
CYP 2C19 substrate : 0.702
CYP 2C9 inhibitor : 0.302
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.136
CYP 2D6 substrate : 0.857
CYP 3A4 inhibitor : 0.041
CYP 3A4 substrate : 0.156
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MEDICINAL CHEMISTRY
QED : 0.735
SAscore : 3.966
Fsp : 0.733
MCE-18 : 68.692
NPscore : 2.273
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.116
DILI : 0.024
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.608
FDAMDD : 0.368
Skin Sensitization : 0.381
Carcinogencity : 0.339
Eye Corrosion : 0.006
Eye Irritation : 0.41
Respiratory Toxicity : 0.955
Bioconcentration Factor : 2.214
IGC50 : 3.91
LC50FM : 4.4
LC50DM : 5.19
NR-AR : 0.022
NR-AR-LBD: 0.006
NR-AhR : 0.02
NR-Aromatase : 0.687
NR-ER : 0.226
NR-ER-LBD : 0.03
NR-PPAR-gamma : 0.719
SR-ARE : 0.458
SR-ATAD5 : 0.006
SR-HSE : 0.06
SR-MMP : 0.863
SR-p53 : 0.03
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.318
t1/2 : 0.242
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